GENERAL INFO

Title: 000184307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Br 1 Cl 2 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1350.30604747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7797 0.7793 2.1404 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2686 -92.3329 -91.5829 3.2994 -2.5388 -2.0913

JOB |

Energies

Energy Value Units
SCF Done: -1350.30603567 Eh
Zero-point correction 0.127593 Eh
Thermal correction to Energy 0.140758 Eh
Thermal correction to Enthalpy 0.141703 Eh
Thermal correction to Gibbs Free Energy 0.084898 Eh
Sum of electronic and zero-point Energies -1350.178443 Eh
Sum of electronic and thermal Energies -1350.165277 Eh
Sum of electronic and thermal Enthalpies -1350.164333 Eh
Sum of electronic and thermal Free Energies -1350.221138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4935 3.8387 -1.5825 4.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9813 -91.8724 -90.4130 3.3612 -0.3126 3.0263

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